GENERAL INFO

Title: 000234826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26O8
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1529.94388691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5842 -3.2506 2.3567 4.3163

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9794 -181.6275 -187.0684 7.8155 -14.1665 0.1392

JOB |

Energies

Energy Value Units
SCF Done: -1529.94398546 Eh
Zero-point correction 0.456115 Eh
Thermal correction to Energy 0.487215 Eh
Thermal correction to Enthalpy 0.488159 Eh
Thermal correction to Gibbs Free Energy 0.390890 Eh
Sum of electronic and zero-point Energies -1529.487871 Eh
Sum of electronic and thermal Energies -1529.456771 Eh
Sum of electronic and thermal Enthalpies -1529.455827 Eh
Sum of electronic and thermal Free Energies -1529.553096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4110 -3.6481 1.8266 4.3169

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4193 -182.8842 -186.5349 9.0237 -13.2952 1.7875

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